grimme-lab/xtb: xtb version 6.5.1
Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release. Bug fixes Fixes for Windows build (https://github.com/grimme-lab/xtb/pull/629) Allow finding of installed test-drive dependencies (https://github...
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ftzenodo:oai:zenodo.org:6821848 2023-05-15T17:53:50+02:00 grimme-lab/xtb: xtb version 6.5.1 Stefan Grimme Christoph Bannwarth Sebastian Ehlert 2022-07-12 https://zenodo.org/record/6821848 https://doi.org/10.5281/zenodo.6821848 unknown https://github.com/grimme-lab/xtb/tree/v6.5.1 doi:10.5281/zenodo.3712015 https://zenodo.org/record/6821848 https://doi.org/10.5281/zenodo.6821848 oai:zenodo.org:6821848 info:eu-repo/semantics/openAccess https://opensource.org/licenses/LGPL-3.0 quantum-chemistry tight-binding computational-chemistry atomistic-simulations info:eu-repo/semantics/other software 2022 ftzenodo https://doi.org/10.5281/zenodo.682184810.5281/zenodo.3712015 2023-03-11T04:24:46Z Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release. Bug fixes Fixes for Windows build (https://github.com/grimme-lab/xtb/pull/629) Allow finding of installed test-drive dependencies (https://github.com/grimme-lab/xtb/pull/633) Calculate number of electrons before restart (https://github.com/grimme-lab/xtb/pull/638) Copy number of bonds for writing (https://github.com/grimme-lab/xtb/pull/637) Declare optional arguments in C-API (https://github.com/grimme-lab/xtb/pull/636) Fix MKL finding with Intel 2021 and newer (https://github.com/grimme-lab/xtb/pull/640) Added rr-ho interpolation for heat capacity in thermo module (https://github.com/grimme-lab/xtb/pull/644) Turn off GFN-FF fragmentation if it is not needed (https://github.com/grimme-lab/xtb/pull/654) Make c-api example MSVC compatible (https://github.com/grimme-lab/xtb/pull/648) Fixes Orca sanity check (https://github.com/grimme-lab/xtb/pull/658) Resolve out-of-bounds access in ONIOM (https://github.com/grimme-lab/xtb/pull/661) New Contributors Ty Balduf (@TyBalduf) made their first contribution in https://github.com/grimme-lab/xtb/pull/648 Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.0.v6.5.1 Software Orca Zenodo |
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quantum-chemistry tight-binding computational-chemistry atomistic-simulations |
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quantum-chemistry tight-binding computational-chemistry atomistic-simulations Stefan Grimme Christoph Bannwarth Sebastian Ehlert grimme-lab/xtb: xtb version 6.5.1 |
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quantum-chemistry tight-binding computational-chemistry atomistic-simulations |
description |
Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release. Bug fixes Fixes for Windows build (https://github.com/grimme-lab/xtb/pull/629) Allow finding of installed test-drive dependencies (https://github.com/grimme-lab/xtb/pull/633) Calculate number of electrons before restart (https://github.com/grimme-lab/xtb/pull/638) Copy number of bonds for writing (https://github.com/grimme-lab/xtb/pull/637) Declare optional arguments in C-API (https://github.com/grimme-lab/xtb/pull/636) Fix MKL finding with Intel 2021 and newer (https://github.com/grimme-lab/xtb/pull/640) Added rr-ho interpolation for heat capacity in thermo module (https://github.com/grimme-lab/xtb/pull/644) Turn off GFN-FF fragmentation if it is not needed (https://github.com/grimme-lab/xtb/pull/654) Make c-api example MSVC compatible (https://github.com/grimme-lab/xtb/pull/648) Fixes Orca sanity check (https://github.com/grimme-lab/xtb/pull/658) Resolve out-of-bounds access in ONIOM (https://github.com/grimme-lab/xtb/pull/661) New Contributors Ty Balduf (@TyBalduf) made their first contribution in https://github.com/grimme-lab/xtb/pull/648 Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.0.v6.5.1 |
format |
Software |
author |
Stefan Grimme Christoph Bannwarth Sebastian Ehlert |
author_facet |
Stefan Grimme Christoph Bannwarth Sebastian Ehlert |
author_sort |
Stefan Grimme |
title |
grimme-lab/xtb: xtb version 6.5.1 |
title_short |
grimme-lab/xtb: xtb version 6.5.1 |
title_full |
grimme-lab/xtb: xtb version 6.5.1 |
title_fullStr |
grimme-lab/xtb: xtb version 6.5.1 |
title_full_unstemmed |
grimme-lab/xtb: xtb version 6.5.1 |
title_sort |
grimme-lab/xtb: xtb version 6.5.1 |
publishDate |
2022 |
url |
https://zenodo.org/record/6821848 https://doi.org/10.5281/zenodo.6821848 |
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Orca |
genre_facet |
Orca |
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https://github.com/grimme-lab/xtb/tree/v6.5.1 doi:10.5281/zenodo.3712015 https://zenodo.org/record/6821848 https://doi.org/10.5281/zenodo.6821848 oai:zenodo.org:6821848 |
op_rights |
info:eu-repo/semantics/openAccess https://opensource.org/licenses/LGPL-3.0 |
op_doi |
https://doi.org/10.5281/zenodo.682184810.5281/zenodo.3712015 |
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